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Hydration Free Energies of Linear Alkanes Studied Via Molecular Simulations

Source: AIChE
  • Type:
    Conference Presentation
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    AIChE Member Credits 0.5
    AIChE Members $19.00
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    AIChE Undergraduate Student Members Free
    Non-Members $29.00
  • Conference Type:
    AIChE Annual Meeting
  • Presentation Date:
    November 11, 2021
  • Duration:
    14 minutes
  • Skill Level:
    Intermediate
  • PDHs:
    0.50

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The length-scale dependence of hydrophobic effect is well-understood for spherical solutes. However, there is ambiguity about the nature of the hydrophobic effect in the case of anisotropic molecules such as linear alkanes. In this work, we have calculated the hydration free energy of linear alkanes going from methane to octadecane. By examining the various energetic and entropic contributions to the free energy of hydration, we show that the hydration free energies of linear alkanes is governed by small length-scale hydrophobic effect.
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Checkout

Checkout

Do you already own this?

Pricing


Individuals

AIChE Member Credits 0.5
AIChE Members $19.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
Non-Members $29.00
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